Information card for entry 7212449

Structure parameters

• Formula: C16 H18 O3 S
• Calculated formula: C16 H18 O3 S
• SMILES: S(=O)(C(C)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Does intermolecular SO⋯H‒C‒SO hydrogen bonding in sulfoxides and sulfones provide a robust supramolecular synthon in the solid state?
• Authors of publication: Brondel, Nicolas; Moynihan, Eamonn J. A.; Lehane, K. Niamh; Eccles, Kevin S.; Elcoate, Curtis J.; Coles, Simon J.; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2910
• a: 8.5839 ± 0.0006 Å
• b: 5.5077 ± 0.0003 Å
• c: 15.7646 ± 0.0011 Å
• α: 90°
• β: 104.481 ± 0.007°
• γ: 90°
• Cell volume: 721.63 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No